 |
 |
 |
| 24小時(shí)熱門版塊排行榜 |
- >論壇更新日志 (900)
- >考研 (66)
- >考博 (55)
- >導(dǎo)師招生 (52)
- >蟲(chóng)友互識(shí) (46)
- >休閑灌水 (14)
- >論文投稿 (11)
- >基金申請(qǐng) (10)
- >碩博家園 (8)
- >招聘信息布告欄 (5)
- >文獻(xiàn)求助 (3)
- >博后之家 (2)
- >經(jīng)濟(jì)學(xué) (1)
- >化工設(shè)備 (1)
- >機(jī)械 (1)
- >綠色求助(高懸賞) (1)
 |
 |
 |
||
 |
 |
 |
 |
 |
| 3 | 1/1 | 返回列表 |
| 查看: 1408 | 回復(fù): 2 | ||
15216105346金蟲(chóng) (著名寫手)
|
[求助]
castep 計(jì)算Mg-Li離子對(duì)勢(shì)無(wú)法進(jìn)行
|
|
誰(shuí)能幫我看看以下錯(cuò)誤是咋回事！ 錯(cuò)誤提示： Error, norm_sq is negative in wave_Snormalise_slice_b Current trace stack: wave_Snormalise_slice_b wave_Sorthonormalise_slice hamiltonian_diagonalise_ks electronic_minimisation check_elec_ground_state castep Job started on host xuzhenming at Thu Feb 5 18:14:30 2015 +-------------------------------------------------+ | | | CCC AA SSS TTTTT EEEEE PPPP | | C A A S T E P P | | C AAAA SS T EEE PPPP | | C A A S T E P | | CCC A A SSS T EEEEE P | | | +-------------------------------------------------+ | | | Welcome to Materials Studio CASTEP version 7.0 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, J. R. Yates, M. Payne | | | | Contributors: | | P. Lindan, P. Haynes, J. White, V. Milman, | | N. Govind, M. Gibson, P. Tulip, V. Cocula, | | B. Montanari, D. Quigley, M. Glover, | | L. Bernasconi, A. Perlov, M. Plummer, | | E. McNellis, J. Meyer, J. Gale, D. Jochym | | J. Aarons, B. Walker, R. Gillen, D. Jones | | | | Copyright (c) 2000 - 2013 | | | | Please cite | | | | "First principles methods using CASTEP" | | | | Zeitschrift fuer Kristallographie | | 220(5-6) pp. 567-570 (2005) | | | | S. J. Clark, M. D. Segall, C. J. Pickard, | | P. J. Hasnip, M. J. Probert, K. Refson, | | M. C. Payne | | | | in all publications arising from | | your use of CASTEP | | | +-------------------------------------------------+ This version was compiled for x86_64-windows-msvc2008 on Nov 12 2013 Code version: 6201 License checkout of MS_castep successful Pseudo atomic calculation performed for Li 1s2 2s1 Converged in 17 iterations to a total energy of -188.0291 eV Pseudo atomic calculation performed for Mg 2p6 3s2 Converged in 20 iterations to a total energy of -972.1949 eV Calculation parallelised over 4 processes. Data is distributed by k-point(4-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : Li-Mg.check type of calculation : single point energy stress calculation : off density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : on unlimited duration calculation timing information : on memory usage estimate : on write final potential to formatted file : off write final density to formatted file : off write BibTeX reference list : on output length unit : A output mass unit : amu output time unit : ps output charge unit : e output energy unit : eV output force unit : eV/A output velocity unit : A/ps output pressure unit : GPa output inv_length unit : 1/A output frequency unit : cm-1 output force constant unit : eV/A**2 output volume unit : A**3 output IR intensity unit : (D/A)**2/amu output dipole unit : D output efield unit : eV/A/e output entropy unit : J/mol/K wavefunctions paging : none random number generator seed : randomised (181438027) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 340.0000 eV size of standard grid : 2.0000 size of fine grid : 2.4000 size of fine gmax : 22.6720 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 8.000 net charge of system : +3.000 net spin of system : +0.000 number of up spins : 4.000 number of down spins : 4.000 treating system as non-spin-polarized number of bands : 8 ********************* Electronic Minimization Parameters ********************** Method: Treating system as metallic with density mixing treatment of electrons, and number of SD steps : 1 and number of CG steps : 4 total energy / atom convergence tol. : 0.1000E-03 eV eigen-energy convergence tolerance : 0.1000E-05 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 600 number of fixed-spin iterations : 10 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.2721E-13 eV periodic dipole correction : NONE ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 340.0 eV charge density mixing g-vector : 1.500 1/A *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.5100400 0.0000000 0.0000000 1.7900609 0.0000000 0.0000000 0.0000000 3.5100400 0.0000000 0.0000000 1.7900609 0.0000000 0.0000000 0.0000000 7.0200800 0.0000000 0.0000000 0.8950304 Lattice parameters(A) Cell Angles a = 3.510040 alpha = 90.000000 b = 3.510040 beta = 90.000000 c = 7.020080 gamma = 90.000000 Current cell volume = 86.490059 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 2 Total number of species in cell = 2 Max number of any one species = 1 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Li 1 0.500000 0.500000 0.492351 x x Mg 1 0.500000 0.500000 0.378746 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Li 6.9400001 Mg 24.3050003 Electric Quadrupole Moment (Barn) Li -0.0401000 Isotope 7 Mg 0.1994000 Isotope 25 Files used for pseudopotentials: Li Li_00PBE.usp Mg Mg_00PW91.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 7 7 4 Number of kpoints used = 20 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.428571 0.428571 0.375000 0.0408163 + + 2 0.428571 0.428571 0.125000 0.0408163 + + 3 0.428571 0.285714 0.375000 0.0816327 + + 4 0.428571 0.285714 0.125000 0.0816327 + + 5 0.428571 0.142857 0.375000 0.0816327 + + 6 0.428571 0.142857 0.125000 0.0816327 + + 7 0.428571 0.000000 0.375000 0.0408163 + + 8 0.428571 0.000000 0.125000 0.0408163 + + 9 0.285714 0.285714 0.375000 0.0408163 + + 10 0.285714 0.285714 0.125000 0.0408163 + + 11 0.285714 0.142857 0.375000 0.0816327 + + 12 0.285714 0.142857 0.125000 0.0816327 + + 13 0.285714 0.000000 0.375000 0.0408163 + + 14 0.285714 0.000000 0.125000 0.0408163 + + 15 0.142857 0.142857 0.375000 0.0408163 + + 16 0.142857 0.142857 0.125000 0.0408163 + + 17 0.142857 0.000000 0.375000 0.0408163 + + 18 0.142857 0.000000 0.125000 0.0408163 + + 19 0.000000 0.000000 0.375000 0.0102041 + + 20 0.000000 0.000000 0.125000 0.0102041 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.00000 ANG Number of symmetry operations = 8 There are no ionic constraints specified or generated for this cell Point group of crystal = 12: C4v, 4mm, 4 mm Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 4 Cell constraints are: 1 1 3 0 0 0 External pressure/stress (GPa) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | Model and support data 22.8 MB 11.9 MB | | Electronic energy minimisation requirements 4.3 MB 0.8 MB | | ----------------------------- | | Approx. total storage required per process 27.1 MB 12.7 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -9.53903453E+002 0.00000000E+000 0.84 <-- SCF 1 -1.13959729E+003 -1.20575389E+000 9.28469176E+001 1.38 <-- SCF Error, norm_sq is negative in wave_Snormalise_slice_b Current trace stack: wave_Snormalise_slice_b wave_Sorthonormalise_slice hamiltonian_diagonalise_ks electronic_minimisation check_elec_ground_state castep Error, norm_sq is negative in wave_Snormalise_slice_b Current trace stack: wave_Snormalise_slice_b wave_Sorthonormalise_slice hamiltonian_diagonalise_ks electronic_minimisation check_elec_ground_state castep Error, norm_sq is negative in wave_Snormalise_slice_b Current trace stack: wave_Snormalise_slice_b wave_Sorthonormalise_slice hamiltonian_diagonalise_ks electronic_minimisation check_elec_ground_state castep |
回復(fù)此樓» 猜你喜歡
271材料工程求調(diào)劑
已經(jīng)有5人回復(fù)
-
281求調(diào)劑（0805）
已經(jīng)有16人回復(fù)
-
304求調(diào)劑
已經(jīng)有6人回復(fù)
-
材料工程專碩調(diào)劑
已經(jīng)有6人回復(fù)
-
一志愿天大材料與化工（085600）總分338
已經(jīng)有4人回復(fù)
-
085700資源與環(huán)境308求調(diào)劑
已經(jīng)有3人回復(fù)
-
求材料調(diào)劑
已經(jīng)有8人回復(fù)
-
294求調(diào)劑材料與化工專碩
已經(jīng)有5人回復(fù)
-
一志愿華中科技大學(xué)，080502，354分求調(diào)劑
已經(jīng)有4人回復(fù)
-
一志愿吉林大學(xué)材料學(xué)碩321求調(diào)劑
已經(jīng)有6人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- 詢問(wèn)castep 出現(xiàn)這樣的失敗窗口的原因
已經(jīng)有6人回復(fù)
- CASTEP幾何優(yōu)化時(shí)出錯(cuò)了 求解答
已經(jīng)有31人回復(fù)
- MS-Castep葉綠素分子模擬
已經(jīng)有9人回復(fù)
- castep無(wú)法正常運(yùn)行
已經(jīng)有9人回復(fù)
- castep無(wú)法運(yùn)行，其他模塊正常，怎么處理
已經(jīng)有10人回復(fù)
- Forcite模塊計(jì)算時(shí)無(wú)法提交
已經(jīng)有6人回復(fù)
- 無(wú)法在超算中心獲得完整的計(jì)算結(jié)果？？
已經(jīng)有10人回復(fù)
- 在集群上如何算CASTEP 能帶、態(tài)密度
已經(jīng)有9人回復(fù)
- 強(qiáng)勢(shì)增強(qiáng)CASTEP輸出的工具：check2xsf （Windows版）
已經(jīng)有165人回復(fù)
- CASTEP幾何優(yōu)化之謎
已經(jīng)有8人回復(fù)
- CASTEP和DMo3l做離子型晶體幾何優(yōu)化的問(wèn)題
已經(jīng)有7人回復(fù)
- castep計(jì)算完能帶之后如何挑選有用的數(shù)據(jù)畫出清晰的能帶圖
已經(jīng)有16人回復(fù)
- CASTEP改變積分路徑，無(wú)法提交任務(wù)
已經(jīng)有7人回復(fù)
- 計(jì)算時(shí)候總是不能收斂如何解決？
已經(jīng)有5人回復(fù)
- 【求助】castep原子電荷計(jì)算問(wèn)題
已經(jīng)有3人回復(fù)
- 【求助】vasp無(wú)法并行計(jì)算
已經(jīng)有25人回復(fù)
- 【求助】CASTEP中的STM profile計(jì)算無(wú)法選擇導(dǎo)出文件？Results file selector？
已經(jīng)有9人回復(fù)
- 【求助】如何利用castep計(jì)算的能帶結(jié)果繪制布里淵區(qū)？
已經(jīng)有4人回復(fù)
- 【求助】計(jì)算單個(gè)Fe原子，無(wú)法收斂，請(qǐng)教
已經(jīng)有19人回復(fù)
那一刻的思念
鐵蟲(chóng) (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 129.5
- 帖子: 53
- 在線: 25.8小時(shí)
- 蟲(chóng)號(hào): 5706015
- 注冊(cè): 2017-02-23
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
2樓2018-07-22 14:32:10
3樓2019-04-06 22:11:03
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 15216105346 的主題更新
| 3 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 304求調(diào)劑 +6 | 司空. 2026-03-18 | 6/300 |
|
|---|---|---|---|---|
|
|
[考研] 一志愿吉林大學(xué)材料學(xué)碩321求調(diào)劑 +4 | Ymlll 2026-03-18 | 6/300 |
|
|
|
[考研] 一志愿中海洋材料工程專碩330分求調(diào)劑 +5 | 小材化本科 2026-03-18 | 5/250 |
|
|
|
[考研] 328求調(diào)劑，英語(yǔ)六級(jí)551，有科研經(jīng)歷 +3 | 生物工程調(diào)劑 2026-03-17 | 7/350 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 +7 | 妮妮ninicgb 2026-03-15 | 11/550 |
|
|
|
[教師之家] 焦慮 +8 | 水冰月月野兔 2026-03-13 | 12/600 |
|
|
|
[考研]
 0854，計(jì)算機(jī)類招收調(diào)劑
+3
|
胡辣湯放糖 2026-03-15 | 6/300 |
|
|
[考研] 278求調(diào)劑 +5 | 煙火先于春 2026-03-17 | 5/250 |
|
|
|
[考研] 334求調(diào)劑 +3 | 志存高遠(yuǎn)意在機(jī)?/a> 2026-03-16 | 3/150 |
|
|
|
[考研] 308求調(diào)劑 +4 | 是Lupa啊 2026-03-16 | 4/200 |
|
|
|
[考研] 290求調(diào)劑 +6 | 孔志浩 2026-03-12 | 11/550 |
|
|
|
[考研] 0854控制工程 359求調(diào)劑 可跨專業(yè) +3 | 626776879 2026-03-14 | 9/450 |
|
|
|
[考研] 一志愿211 0703方向310分求調(diào)劑 +3 | 努力奮斗112 2026-03-15 | 3/150 |
|
|
|
[考研] 277材料科學(xué)與工程080500求調(diào)劑 +3 | 自由煎餅果子 2026-03-16 | 3/150 |
|
|
|
[考研] 304求調(diào)劑 +7 | 7712b 2026-03-13 | 7/350 |
|
|
|
[考研] 26調(diào)劑/材料科學(xué)與工程/總分295/求收留 +9 | 2026調(diào)劑俠 2026-03-12 | 9/450 |
|
|
|
[考研] 考研調(diào)劑 +4 | 芬達(dá)46 2026-03-12 | 4/200 |
|
|
|
[考研] 工科278分求調(diào)劑 +5 | 周慢熱啊 2026-03-12 | 7/350 |
|
|
|
[考研] 一志愿211化學(xué)學(xué)碩310分求調(diào)劑 +8 | 努力奮斗112 2026-03-12 | 9/450 |
|
|
|
[考研] 333求調(diào)劑 +3 | 152697 2026-03-12 | 4/200 |
|